(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide

C21H22N2O2 — CID 110618679

IUPAC(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C21H22N2O2/c1-4-15(12-14-8-6-5-7-9-14)19(24)22-16-10-11-18-17(13-16)21(2,3)20(25)23-18/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25)/b15-12+
InChIKeyUSQSDZSKTONEAH-NTCAYCPXSA-N
MW334.42 g/mol
LogP4.35
Rot. Bonds4

About (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide

(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide (PubChem CID 110618679) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide
PubChem CID110618679
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C21H22N2O2/c1-4-15(12-14-8-6-5-7-9-14)19(24)22-16-10-11-18-17(13-16)21(2,3)20(25)23-18/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25)/b15-12+
InChIKeyUSQSDZSKTONEAH-NTCAYCPXSA-N
XLogP4.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide?
The IUPAC name of (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide (CID 110618679) is (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide?
The canonical SMILES for (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide is CC/C(=C\c1ccccc1)C(=O)Nc1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide?
The InChIKey is USQSDZSKTONEAH-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-15(12-14-8-6-5-7-9-14)19(24)22-16-10-11-18-17(13-16)21(2,3)20(25)23-18/h5-13H,4H2,1-3H3,(H,22,24)(H,23,25)/b15-12+.
What are the key properties of (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide?
(2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide has a molecular weight of 334.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)butanamide is sourced from PubChem (CID 110618679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).